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New model describing the pressure effect on the melting temperature is proposed by using four assumptions. One, the average wavelength of the phonon vibration at the Debye temperature corresponds to the length of the unit cell. Two, the phonon vibration at the melting temperature is in self-resonance with the lattice vibration of the surface atomic/molecular layer. Three, the phonon wavelength ratio of the Debye and the melting temperature does not be affected by the pressure. Four the pressure reduces the anharmonic part of the vibration. The relevant equations are derived and tested against the experiments of sodium with positive result.
The stationary nonempirical simulations of Na+(H2O)n clusters with n in a range of 28 to 51 carried out at the density functional level with a hybrid B3LYP functional and the Born-Oppenheimer molecular dynamics modeling of the size selected clusters
We study the initial stages of homogeneous melting of a hexagonal ice crystal at coexistence and at moderate superheating. Our trajectory-based computer simulation approach provides a comprehensive picture of the events that lead to melting; from the
Pressure-melting temperature relationship is proposed and tested against the experiments of metals (Pt and Al), salt (NaCl), and ceramic (MgO) with positive results. The equation contains one open parameter which remains constant for the investigated
We investigate the dependence upon charge of the heat capacities of the magic gold cluster Au20 obtained from density functional based tight binding theory within parallel tempering molecular dynamics and the multiple histogram method. The melting te
Re-entrant melting (in which a substances melting point starts to decrease beyond a certain pressure) is believed to be an unusual phenomenon. Among the elements, it has so far only been observed in a very limited number of species, e.g., the alkali